Development of computer code for deconvolution of thermoluminescence glow curve and DFT simulation

Phosphor material shows wide applications in the field of radiation dosimetry, archaeological and geological dating. When the irradiated phosphor material is studied as a function of temperature, it generates thermoluminescence (TL) glow curve. The glow curve gives information about kinetic parameters like electron trap depth (E), order of kinetics (b) and frequency factor (s). These parameters are helpful in determining the dose absorbed by phosphor material. In the present paper, a computer program compiled in Fortran language for the deconvolution of thermoluminescence glow curve was developed. Initially, the behaviour of TL glow curve with respect to change in E and change in b was analysed separately. Using these results, a method was developed to simplify the process of getting the value of E and b of the glow curve. Self consistency, no initial guess, less time consumption and user friendly nature are the key points of the presented computer program. Performance of the program was tested by deconvolution of standard reference glow curves of GLOCANIN project and better Figure of Merit (FOM) and kinetic parameter were obtained as compared to reported data. Moreover, the correctness of the program was checked with the help of results obtained by Density Functional Theory (DFT) simulation. Activation energy of LiF material was evaluated by DFT simulation using Quantum ESPRESSO and it found to be 0.89 eV. Besides, activation energy of standard LiF material was also determined by deconvolution of the TL glow curve and found to be 0.879 eV which matched very well with the activation energy estimated by DFT simulation. - Highlights: • Development of computer code for deconvolution of TL glow curve and to determine kinetic parameters such as E, b and s. • A new method is identified to determine the activation energy (E) and order of kinetics (b) in less number of iterations. • Performance of the computer code has been tested by deconvolution of standard reference glow curves of GLOCANIN project. • Activation energy of LiF determined by deconvolution of TL glow curve and DFT simulation are compared.